4-(4-methylphenoxy)-1-(propan-2-ylamino)butan-2-ol;hydrochloride

C14H24ClNO2 — CID 45262281

IUPAC4-(4-methylphenoxy)-1-(propan-2-ylamino)butan-2-ol;hydrochloride
SMILESCc1ccc(OCCC(O)CNC(C)C)cc1.Cl
InChIInChI=1S/C14H23NO2.ClH/c1-11(2)15-10-13(16)8-9-17-14-6-4-12(3)5-7-14;/h4-7,11,13,15-16H,8-10H2,1-3H3;1H
InChIKeyXMCJGZKZKKKQPF-UHFFFAOYSA-N
MW273.80 g/mol
LogP2.54
Rot. Bonds7

About 4-(4-methylphenoxy)-1-(propan-2-ylamino)butan-2-ol;hydrochloride

4-(4-methylphenoxy)-1-(propan-2-ylamino)butan-2-ol;hydrochloride (PubChem CID 45262281) has the molecular formula C14H24ClNO2 and a molecular weight of 273.80 g/mol. Its IUPAC name is 4-(4-methylphenoxy)-1-(propan-2-ylamino)butan-2-ol;hydrochloride.

Molecular Properties

Compound Name4-(4-methylphenoxy)-1-(propan-2-ylamino)butan-2-ol;hydrochloride
PubChem CID45262281
Molecular FormulaC14H24ClNO2
Molecular Weight273.80 g/mol
Exact Mass273.15
IUPAC Name4-(4-methylphenoxy)-1-(propan-2-ylamino)butan-2-ol;hydrochloride
SMILESCc1ccc(OCCC(O)CNC(C)C)cc1.Cl
InChIInChI=1S/C14H23NO2.ClH/c1-11(2)15-10-13(16)8-9-17-14-6-4-12(3)5-7-14;/h4-7,11,13,15-16H,8-10H2,1-3H3;1H
InChIKeyXMCJGZKZKKKQPF-UHFFFAOYSA-N
XLogP2.54
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.80
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenoxy)-1-(propan-2-ylamino)butan-2-ol;hydrochloride?
The IUPAC name of 4-(4-methylphenoxy)-1-(propan-2-ylamino)butan-2-ol;hydrochloride (CID 45262281) is 4-(4-methylphenoxy)-1-(propan-2-ylamino)butan-2-ol;hydrochloride.
What is the SMILES notation for 4-(4-methylphenoxy)-1-(propan-2-ylamino)butan-2-ol;hydrochloride?
The canonical SMILES for 4-(4-methylphenoxy)-1-(propan-2-ylamino)butan-2-ol;hydrochloride is Cc1ccc(OCCC(O)CNC(C)C)cc1.Cl.
What is the InChIKey of 4-(4-methylphenoxy)-1-(propan-2-ylamino)butan-2-ol;hydrochloride?
The InChIKey is XMCJGZKZKKKQPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO2.ClH/c1-11(2)15-10-13(16)8-9-17-14-6-4-12(3)5-7-14;/h4-7,11,13,15-16H,8-10H2,1-3H3;1H.
What are the key properties of 4-(4-methylphenoxy)-1-(propan-2-ylamino)butan-2-ol;hydrochloride?
4-(4-methylphenoxy)-1-(propan-2-ylamino)butan-2-ol;hydrochloride has a molecular weight of 273.80 g/mol, XLogP of 2.54, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenoxy)-1-(propan-2-ylamino)butan-2-ol;hydrochloride is sourced from PubChem (CID 45262281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).